&GLOBAL PROJECT ethane_neb_aba RUN_TYPE BAND PRINT_LEVEL MEDIUM &END GLOBAL &FORCE_EVAL METHOD Quickstep ! Electronic structure method (DFT,...) &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME POTENTIAL &POISSON ! Solver requested for non periodic calculations PERIODIC XYZ &END POISSON &SCF ! Parameters controlling the convergence of the scf. This section should not be changed. SCF_GUESS ATOMIC EPS_SCF 1.0E-6 MAX_SCF 300 &END SCF &XC ! Parameters needed to compute the electronic exchange potential &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS &CELL ABC 12. 12. 12. PERIODIC XYZ &END CELL &TOPOLOGY ! Section used to center the atomic coordinates in the given box. Useful for big molecules &CENTER_COORDINATES &END COORD_FILE_FORMAT xyz COORD_FILE_NAME ./ethane_1_opt.xyz &END &KIND H ELEMENT H BASIS_SET DZVP-MOLOPT-GTH POTENTIAL GTH-PBE-q1 &END KIND &KIND C ELEMENT C BASIS_SET DZVP-MOLOPT-GTH POTENTIAL GTH-PBE-q4 &END KIND &END SUBSYS &END FORCE_EVAL &MOTION &BAND BAND_TYPE CI-NEB NUMBER_OF_REPLICA 8 K_SPRING 0.05 &CONVERGENCE_CONTROL MAX_FORCE 0.0010 RMS_FORCE 0.0050 &END ROTATE_FRAMES TRUE ALIGN_FRAMES TRUE &CI_NEB NSTEPS_IT 2 &END &OPTIMIZE_BAND OPT_TYPE DIIS OPTIMIZE_END_POINTS FALSE &DIIS MAX_STEPS 1000 &END &END &PROGRAM_RUN_INFO &END &CONVERGENCE_INFO &END &REPLICA COORD_FILE_NAME ./ethane_s1.xyz &END &REPLICA COORD_FILE_NAME ./ethane_ts.xyz &END &REPLICA COORD_FILE_NAME ./ethane_s2.xyz &END &END BAND &END MOTION